3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide

C16H19NO4S2 — CID 2281855

IUPAC3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSc2ccccc2)cc1OC
InChIInChI=1S/C16H19NO4S2/c1-20-15-9-8-14(12-16(15)21-2)23(18,19)17-10-11-22-13-6-4-3-5-7-13/h3-9,12,17H,10-11H2,1-2H3
InChIKeyMNJSRNFSPSLRRT-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.77
Rot. Bonds8

About 3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide

3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide (PubChem CID 2281855) has the molecular formula C16H19NO4S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide
PubChem CID2281855
Molecular FormulaC16H19NO4S2
Molecular Weight353.47 g/mol
Exact Mass353.08
IUPAC Name3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSc2ccccc2)cc1OC
InChIInChI=1S/C16H19NO4S2/c1-20-15-9-8-14(12-16(15)21-2)23(18,19)17-10-11-22-13-6-4-3-5-7-13/h3-9,12,17H,10-11H2,1-2H3
InChIKeyMNJSRNFSPSLRRT-UHFFFAOYSA-N
XLogP2.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenyl)sulfanylethyl]-3,4-dimethoxybenzenesulfonamide
CID 2043339
N-(2-phenylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2897360
N-hexyl-3,4-dimethoxybenzenesulfonamide
CID 3243273
4-[(3,4-Dimethoxyphenyl)sulfonyl]-1,2-dimethoxybenzene
CID 650478
3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
CID 740562
4-methoxy-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide
CID 2059861
4-ethoxy-N-[2-(phenylthio)ethyl]benzenesulfonamide
CID 2197793
N-[2-(tert-butylthio)ethyl]-4-methoxybenzenesulfonamide
CID 2271711
N-(3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2890764
3,4-dimethoxy-N-[2-(phenylsulfonyl)-2-(2-thienyl)ethyl]benzenesulfonamide
CID 16032959
N-(1,1-dioxo-1lambda6-thiolan-3-yl)-3,4-dimethoxy-N-(2-methylpropyl)benzene-1-sulfonamide
CID 16270077
N-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 662403

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide (CID 2281855) is 3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCCSc2ccccc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide?
The InChIKey is MNJSRNFSPSLRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S2/c1-20-15-9-8-14(12-16(15)21-2)23(18,19)17-10-11-22-13-6-4-3-5-7-13/h3-9,12,17H,10-11H2,1-2H3.
What are the key properties of 3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide?
3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide has a molecular weight of 353.47 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-(2-phenylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 2281855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).